[(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C24H34O3 — CID 124522763

About [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 124522763) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 124522763
• Molecular Formula: C24H34O3
• Molecular Weight: 370.53 g/mol
• Exact Mass: 370.25
• IUPAC Name: [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)C(C(C)=O)=C(C)C[C@H]4[C@@H]3CC[C@H]2C1
• InChI: InChI=1S/C24H34O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h9,17-19,21H,6-8,10-13H2,1-5H3/t17-,18+,19+,21-,23-,24-/m0/s1
• InChIKey: PPEIBJONECDUEC-KMSQBDAYSA-N
• XLogP: 5.40
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 124522763) is [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)C(C(C)=O)=C(C)C[C@H]4[C@@H]3CC[C@H]2C1.

What is the InChIKey of [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is PPEIBJONECDUEC-KMSQBDAYSA-N. The full InChI is InChI=1S/C24H34O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h9,17-19,21H,6-8,10-13H2,1-5H3/t17-,18+,19+,21-,23-,24-/m0/s1.

What are the key properties of [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 370.53 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 124522763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).